110785-21-2 (C32H30N4O)

Structural Information

Molecular Formula

SMILES

C1CN(C(C2=C1C3=CC=CC=C3N2)C4=CN=CC=C4)C(=O)CN(CC5=CC=CC=C5)CC6=CC=CC=C6

InChI

InChI=1S/C32H30N4O/c37-30(23-35(21-24-10-3-1-4-11-24)22-25-12-5-2-6-13-25)36-19-17-28-27-15-7-8-16-29(27)34-31(28)32(36)26-14-9-18-33-20-26/h1-16,18,20,32,34H,17,19,21-23H2

InChIKey

DGCBXFMNTWSXAW-UHFFFAOYSA-N

Compound name

2-(dibenzylamino)-1-(1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	487.249246	217.8
[M+Na]+	509.231188	220.9
[M-H]-	485.234694	226.5
[M+NH4]+	504.275793	222.2
[M+K]+	525.205128	211.7
[M+H-H2O]+	469.239230	203.2
[M+HCOO]-	531.240171	231.6
[M+CH3COO]-	545.255821	223.0
[M+Na-2H]-	507.216636	219.1
[M]+	486.24142142	214.9
[M]-	486.24251858	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.249246

217.8

[M+Na]+

509.231188

220.9

[M-H]-

485.234694

226.5

[M+NH4]+

504.275793

222.2

[M+K]+

525.205128

211.7

[M+H-H2O]+

469.239230

203.2

[M+HCOO]-

531.240171

231.6

[M+CH3COO]-

545.255821

223.0

[M+Na-2H]-

507.216636

219.1

[M]+

486.24142142

214.9

[M]-

486.24251858

214.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

110785-21-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe